1-[(2-pyrrolidin-1-ylethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid

C15H27N3O3 — CID 115436892

IUPAC1-[(2-pyrrolidin-1-ylethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCCN1CCCC1)NCC1(C(=O)O)CCCCC1
InChIInChI=1S/C15H27N3O3/c19-13(20)15(6-2-1-3-7-15)12-17-14(21)16-8-11-18-9-4-5-10-18/h1-12H2,(H,19,20)(H2,16,17,21)
InChIKeyDRNQQMPMWWJOGV-UHFFFAOYSA-N
MW297.40 g/mol
LogP1.42
Rot. Bonds6

About 1-[(2-pyrrolidin-1-ylethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid

1-[(2-pyrrolidin-1-ylethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 115436892) has the molecular formula C15H27N3O3 and a molecular weight of 297.40 g/mol. Its IUPAC name is 1-[(2-pyrrolidin-1-ylethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-pyrrolidin-1-ylethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID115436892
Molecular FormulaC15H27N3O3
Molecular Weight297.40 g/mol
Exact Mass297.21
IUPAC Name1-[(2-pyrrolidin-1-ylethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCCN1CCCC1)NCC1(C(=O)O)CCCCC1
InChIInChI=1S/C15H27N3O3/c19-13(20)15(6-2-1-3-7-15)12-17-14(21)16-8-11-18-9-4-5-10-18/h1-12H2,(H,19,20)(H2,16,17,21)
InChIKeyDRNQQMPMWWJOGV-UHFFFAOYSA-N
XLogP1.42
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-pyrrolidin-1-ylethylcarbamoylamino)cycloheptane-1-carboxylic acid
CID 62634646
1-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]cyclopentane-1-carboxylic acid
CID 54867602
1-[(piperidin-1-ylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid
CID 83019488
1-[[3-(methylamino)propylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 115436781
1-[(2-cyclopropylethylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid
CID 115444820
1-[(pentylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid
CID 115444674
1-(2-pyrrolidin-1-ylethylcarbamoylamino)cyclobutane-1-carboxylic acid
CID 81163045
1-[[2-(diethylamino)ethylcarbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115433944
1-[(3-methylsulfanylpropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 113309790
1-(2-piperidin-1-ylethylcarbamoyl)cyclobutane-1-carboxylic acid
CID 55034653
1-[[(1-methylcyclopentyl)methylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 113311432
1-[[[2-(methylamino)-2-oxoethyl]carbamoylamino]methyl]cycloheptane-1-carboxylic acid
CID 115444709

Frequently Asked Questions

What is the IUPAC name of 1-[(2-pyrrolidin-1-ylethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(2-pyrrolidin-1-ylethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid (CID 115436892) is 1-[(2-pyrrolidin-1-ylethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-pyrrolidin-1-ylethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(2-pyrrolidin-1-ylethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid is O=C(NCCN1CCCC1)NCC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[(2-pyrrolidin-1-ylethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is DRNQQMPMWWJOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O3/c19-13(20)15(6-2-1-3-7-15)12-17-14(21)16-8-11-18-9-4-5-10-18/h1-12H2,(H,19,20)(H2,16,17,21).
What are the key properties of 1-[(2-pyrrolidin-1-ylethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
1-[(2-pyrrolidin-1-ylethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 297.40 g/mol, XLogP of 1.42, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-pyrrolidin-1-ylethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 115436892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).